REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3q7h_1_N DATA FIRST_RESID 3 DATA SEQUENCE VLVPXVVEQT SRGERAYDIY SRLLKDRVIF LVGQVEDHXA NLAIAQXLFL DATA SEQUENCE ESENPNKDIN LYINSPGGAV TSAXAIYDTX QFVKPDVRTL CIGQAASAGA DATA SEQUENCE LLLAGGAKGK RHCLPHSSVX IHQVLGGYQG QGTDIQIHAK QTQRVSDQLN DATA SEQUENCE QILAKHTGKD IERVEKDTNR DYFLTPEEAV EYGLIDSIFK ER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.092 176.094 -0.003 0.000 1.182 3 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 3 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 4 L N 3.706 124.930 121.223 0.001 0.000 2.354 4 L HA 0.709 5.048 4.340 -0.002 0.000 0.269 4 L C -0.347 176.527 176.870 0.006 0.000 1.005 4 L CA -1.202 53.641 54.840 0.005 0.000 0.819 4 L CB 2.303 44.372 42.059 0.017 0.000 1.311 4 L HN 0.444 nan 8.230 nan 0.000 0.423 5 V N 2.335 122.250 119.914 0.001 0.000 2.555 5 V HA 0.172 4.291 4.120 -0.002 0.000 0.286 5 V C -1.576 174.551 176.094 0.056 0.000 1.044 5 V CA -1.043 61.259 62.300 0.003 0.000 1.026 5 V CB 0.239 32.025 31.823 -0.061 0.000 0.981 5 V HN 0.671 nan 8.190 nan 0.000 0.480 9 V N 0.589 120.462 119.914 -0.068 0.000 2.323 9 V HA 0.105 4.224 4.120 -0.002 0.000 0.244 9 V C 1.081 177.113 176.094 -0.104 0.000 1.041 9 V CA 2.360 64.594 62.300 -0.109 0.000 1.025 9 V CB -0.200 31.566 31.823 -0.095 0.000 0.656 9 V HN 1.015 nan 8.190 nan 0.000 0.451 10 E N -0.325 119.845 120.200 -0.049 0.000 2.222 10 E HA 0.329 4.678 4.350 -0.002 0.000 0.267 10 E C -0.816 175.793 176.600 0.015 0.000 0.884 10 E CA -0.554 55.839 56.400 -0.012 0.000 0.764 10 E CB 1.499 31.197 29.700 -0.003 0.000 1.169 10 E HN 0.409 nan 8.360 nan 0.000 0.413 11 Q N 1.436 121.261 119.800 0.040 0.000 2.364 11 Q HA 0.073 4.411 4.340 -0.002 0.000 0.267 11 Q C 0.109 176.127 176.000 0.031 0.000 0.999 11 Q CA 0.412 56.240 55.803 0.041 0.000 0.886 11 Q CB 1.151 29.923 28.738 0.056 0.000 1.243 11 Q HN 0.470 nan 8.270 nan 0.000 0.415 12 T N 0.272 114.841 114.554 0.024 0.000 2.766 12 T HA 0.028 4.377 4.350 -0.002 0.000 0.295 12 T C 1.186 175.897 174.700 0.018 0.000 1.024 12 T CA -0.185 61.926 62.100 0.018 0.000 1.018 12 T CB 0.668 69.544 68.868 0.014 0.000 1.002 12 T HN 0.676 nan 8.240 nan 0.000 0.532 13 S N 1.165 116.873 115.700 0.013 0.000 2.370 13 S HA -0.018 4.450 4.470 -0.002 0.000 0.226 13 S C 1.489 176.096 174.600 0.011 0.000 1.033 13 S CA 1.366 59.572 58.200 0.011 0.000 1.011 13 S CB -0.620 62.584 63.200 0.006 0.000 0.852 13 S HN 0.908 nan 8.310 nan 0.000 0.457 14 R N 1.613 122.119 120.500 0.011 0.000 2.543 14 R HA 0.504 4.843 4.340 -0.002 0.000 0.277 14 R C 0.687 176.998 176.300 0.018 0.000 1.074 14 R CA 0.235 56.342 56.100 0.012 0.000 1.076 14 R CB -0.633 29.672 30.300 0.010 0.000 0.993 14 R HN 0.376 nan 8.270 nan 0.000 0.459 15 G N 1.108 109.921 108.800 0.021 0.000 3.213 15 G HA2 0.430 4.388 3.960 -0.002 0.000 0.263 15 G HA3 0.430 4.388 3.960 -0.002 0.000 0.263 15 G C 0.588 175.502 174.900 0.023 0.000 0.829 15 G CA 0.486 45.603 45.100 0.028 0.000 1.983 15 G HN 1.246 nan 8.290 nan 0.000 0.616 16 E N 1.412 121.625 120.200 0.022 0.000 2.413 16 E HA 0.194 4.542 4.350 -0.002 0.000 0.263 16 E C 0.895 177.507 176.600 0.020 0.000 1.015 16 E CA -0.395 56.016 56.400 0.017 0.000 0.916 16 E CB 0.027 29.737 29.700 0.017 0.000 0.947 16 E HN 0.800 nan 8.360 nan 0.000 0.440 17 R N 0.988 121.494 120.500 0.010 0.000 4.164 17 R HA 0.533 4.872 4.340 -0.002 0.000 0.195 17 R C 0.139 176.446 176.300 0.012 0.000 1.712 17 R CA 0.264 56.366 56.100 0.004 0.000 1.457 17 R CB -0.367 29.924 30.300 -0.015 0.000 1.387 17 R HN 0.482 nan 8.270 nan 0.000 0.785 18 A N 1.846 124.689 122.820 0.039 0.000 2.330 18 A HA 0.334 4.652 4.320 -0.002 0.000 0.329 18 A C -1.358 176.308 177.584 0.136 0.000 1.135 18 A CA -0.803 51.275 52.037 0.067 0.000 0.817 18 A CB 0.678 19.711 19.000 0.055 0.000 1.269 18 A HN 0.534 nan 8.150 nan 0.000 0.469 19 Y N 3.400 123.695 120.300 -0.009 0.000 2.616 19 Y HA 0.146 4.695 4.550 -0.001 0.000 0.350 19 Y C 0.341 176.231 175.900 -0.016 0.000 1.119 19 Y CA -1.577 56.517 58.100 -0.010 0.000 1.467 19 Y CB -0.382 38.072 38.460 -0.010 0.000 1.287 19 Y HN 0.783 nan 8.280 nan 0.000 0.504 20 D N 2.165 122.651 120.400 0.142 0.000 2.358 20 D HA -0.063 4.576 4.640 -0.002 0.000 0.244 20 D C 1.298 177.516 176.300 -0.137 0.000 1.163 20 D CA -0.364 53.633 54.000 -0.004 0.000 0.945 20 D CB 1.463 42.296 40.800 0.055 0.000 1.152 20 D HN 0.441 nan 8.370 nan 0.000 0.451 21 I N 0.873 121.298 120.570 -0.242 0.000 2.208 21 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 21 I C 1.738 177.651 176.117 -0.340 0.000 1.097 21 I CA 1.286 62.373 61.300 -0.355 0.000 1.363 21 I CB -0.489 37.237 38.000 -0.456 0.000 1.051 21 I HN 0.395 nan 8.210 nan 0.000 0.413 22 Y N 0.161 120.370 120.300 -0.152 0.000 2.224 22 Y HA -0.200 4.349 4.550 -0.002 0.000 0.289 22 Y C 2.797 178.689 175.900 -0.013 0.000 1.146 22 Y CA 1.576 59.602 58.100 -0.123 0.000 1.182 22 Y CB -1.236 37.154 38.460 -0.117 0.000 0.983 22 Y HN 0.124 nan 8.280 nan 0.000 0.524 23 S N -0.163 115.634 115.700 0.161 0.000 2.402 23 S HA -0.151 4.318 4.470 -0.002 0.000 0.229 23 S C 1.939 176.656 174.600 0.194 0.000 1.021 23 S CA 1.097 59.426 58.200 0.215 0.000 0.974 23 S CB -0.224 63.176 63.200 0.332 0.000 0.800 23 S HN 0.460 nan 8.310 nan 0.000 0.484 24 R N 0.851 121.293 120.500 -0.098 0.000 2.115 24 R HA 0.131 4.470 4.340 -0.002 0.000 0.226 24 R C 1.925 178.217 176.300 -0.013 0.000 1.100 24 R CA 0.776 56.754 56.100 -0.204 0.000 0.980 24 R CB -0.401 29.628 30.300 -0.451 0.000 0.875 24 R HN 0.347 nan 8.270 nan 0.000 0.445 25 L N 0.324 121.563 121.223 0.026 0.000 2.217 25 L HA -0.089 4.250 4.340 -0.002 0.000 0.211 25 L C 2.108 179.052 176.870 0.124 0.000 1.107 25 L CA 0.271 55.166 54.840 0.093 0.000 0.783 25 L CB -0.242 41.923 42.059 0.177 0.000 0.919 25 L HN 0.151 nan 8.230 nan 0.000 0.442 26 L N 0.344 121.663 121.223 0.160 0.000 2.141 26 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 26 L C 2.443 179.429 176.870 0.193 0.000 1.094 26 L CA 1.696 56.648 54.840 0.186 0.000 0.763 26 L CB -0.545 41.640 42.059 0.210 0.000 0.908 26 L HN 0.109 nan 8.230 nan 0.000 0.437 27 K N -0.740 119.772 120.400 0.187 0.000 2.209 27 K HA -0.147 4.172 4.320 -0.002 0.000 0.204 27 K C 0.552 177.215 176.600 0.105 0.000 1.048 27 K CA 1.418 57.808 56.287 0.172 0.000 0.940 27 K CB 0.031 32.641 32.500 0.183 0.000 0.729 27 K HN 0.381 nan 8.250 nan 0.000 0.451 28 D N 0.483 120.931 120.400 0.079 0.000 2.358 28 D HA 0.054 4.693 4.640 -0.002 0.000 0.224 28 D C -0.442 175.872 176.300 0.022 0.000 1.123 28 D CA 0.097 54.123 54.000 0.044 0.000 0.833 28 D CB 0.348 41.169 40.800 0.035 0.000 0.946 28 D HN 0.141 nan 8.370 nan 0.000 0.505 29 R N -0.749 119.773 120.500 0.038 0.000 3.532 29 R HA -0.117 4.222 4.340 -0.002 0.000 0.284 29 R C -0.741 175.538 176.300 -0.035 0.000 1.140 29 R CA 0.122 56.229 56.100 0.011 0.000 0.768 29 R CB -2.312 27.981 30.300 -0.012 0.000 1.252 29 R HN 0.022 nan 8.270 nan 0.000 0.454 30 V N 2.093 121.986 119.914 -0.036 0.000 2.384 30 V HA 0.474 4.593 4.120 -0.002 0.000 0.287 30 V C 0.573 176.655 176.094 -0.020 0.000 1.020 30 V CA -0.478 61.724 62.300 -0.164 0.000 0.850 30 V CB 1.806 33.482 31.823 -0.245 0.000 0.987 30 V HN 0.156 nan 8.190 nan 0.000 0.436 31 I N 4.881 125.404 120.570 -0.079 0.000 2.404 31 I HA 0.452 4.621 4.170 -0.002 0.000 0.293 31 I C -0.772 175.361 176.117 0.026 0.000 0.992 31 I CA -0.339 60.992 61.300 0.050 0.000 1.149 31 I CB 1.724 39.746 38.000 0.036 0.000 1.315 31 I HN 0.411 nan 8.210 nan 0.000 0.446 32 F N 6.189 126.144 119.950 0.008 0.000 2.410 32 F HA 0.398 4.925 4.527 -0.001 0.000 0.349 32 F C -0.167 175.622 175.800 -0.018 0.000 1.117 32 F CA -0.556 57.465 58.000 0.035 0.000 1.104 32 F CB 1.461 40.471 39.000 0.017 0.000 1.122 32 F HN 0.266 nan 8.300 nan 0.000 0.483 33 L N 7.210 128.505 121.223 0.120 0.000 2.301 33 L HA 0.651 4.990 4.340 -0.002 0.000 0.278 33 L C -0.885 176.042 176.870 0.095 0.000 1.022 33 L CA -0.434 54.453 54.840 0.079 0.000 0.854 33 L CB 0.623 42.710 42.059 0.048 0.000 1.226 33 L HN 0.395 nan 8.230 nan 0.000 0.429 34 V N 2.162 122.128 119.914 0.086 0.000 3.040 34 V HA 1.078 5.197 4.120 -0.002 0.000 0.312 34 V C 0.379 176.510 176.094 0.061 0.000 1.115 34 V CA -0.025 62.332 62.300 0.095 0.000 0.998 34 V CB 0.997 32.904 31.823 0.141 0.000 1.042 34 V HN 1.102 nan 8.190 nan 0.000 0.433 35 G N 1.307 110.146 108.800 0.065 0.000 2.642 35 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.231 35 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.231 35 G C -0.444 174.485 174.900 0.048 0.000 1.338 35 G CA 0.014 45.146 45.100 0.053 0.000 0.883 35 G HN 1.177 nan 8.290 nan 0.000 0.570 36 Q N -0.504 119.323 119.800 0.044 0.000 2.300 36 Q HA 0.318 4.657 4.340 -0.002 0.000 0.280 36 Q C 0.693 176.719 176.000 0.043 0.000 1.033 36 Q CA -0.053 55.775 55.803 0.042 0.000 0.903 36 Q CB 1.205 29.967 28.738 0.040 0.000 1.195 36 Q HN 0.632 nan 8.270 nan 0.000 0.386 37 V N 4.295 124.232 119.914 0.039 0.000 2.415 37 V HA 0.019 4.138 4.120 -0.002 0.000 0.267 37 V C 0.215 176.334 176.094 0.041 0.000 1.042 37 V CA 0.101 62.423 62.300 0.037 0.000 1.000 37 V CB 0.103 31.943 31.823 0.028 0.000 1.015 37 V HN 0.747 nan 8.190 nan 0.000 0.478 38 E N 2.309 122.538 120.200 0.049 0.000 2.446 38 E HA 0.443 4.792 4.350 -0.002 0.000 0.276 38 E C 0.016 176.654 176.600 0.063 0.000 0.969 38 E CA -0.845 55.587 56.400 0.054 0.000 0.800 38 E CB 0.623 30.357 29.700 0.057 0.000 1.341 38 E HN 0.140 nan 8.360 nan 0.000 0.460 39 D N -0.268 120.170 120.400 0.063 0.000 2.116 39 D HA -0.159 4.480 4.640 -0.002 0.000 0.193 39 D C 0.515 176.851 176.300 0.061 0.000 0.998 39 D CA 1.801 55.834 54.000 0.055 0.000 0.836 39 D CB -0.561 40.271 40.800 0.054 0.000 0.951 39 D HN 0.609 nan 8.370 nan 0.000 0.449 43 N N 0.895 119.566 118.700 -0.049 0.000 2.166 43 N HA -0.050 4.689 4.740 -0.002 0.000 0.186 43 N C 1.674 177.140 175.510 -0.072 0.000 1.019 43 N CA 1.541 54.556 53.050 -0.058 0.000 0.856 43 N CB -0.367 38.078 38.487 -0.070 0.000 0.993 43 N HN 0.574 nan 8.380 nan 0.000 0.426 44 L N 0.647 121.796 121.223 -0.123 0.000 2.131 44 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 44 L C 2.362 179.212 176.870 -0.034 0.000 1.092 44 L CA 0.903 55.684 54.840 -0.099 0.000 0.759 44 L CB -0.369 41.608 42.059 -0.138 0.000 0.903 44 L HN 0.127 nan 8.230 nan 0.000 0.435 45 A N 0.200 123.009 122.820 -0.019 0.000 1.898 45 A HA -0.101 4.217 4.320 -0.002 0.000 0.214 45 A C 2.176 179.777 177.584 0.028 0.000 1.183 45 A CA 0.969 53.014 52.037 0.013 0.000 0.622 45 A CB -0.452 18.558 19.000 0.017 0.000 0.824 45 A HN 0.297 nan 8.150 nan 0.000 0.444 46 I N 0.025 120.607 120.570 0.021 0.000 2.208 46 I HA -0.315 3.853 4.170 -0.002 0.000 0.245 46 I C 2.954 179.103 176.117 0.054 0.000 1.097 46 I CA 1.174 62.496 61.300 0.036 0.000 1.363 46 I CB -0.349 37.665 38.000 0.024 0.000 1.051 46 I HN 0.362 nan 8.210 nan 0.000 0.413 47 A N -0.067 122.776 122.820 0.039 0.000 1.933 47 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 47 A C 1.566 179.215 177.584 0.108 0.000 1.175 47 A CA 1.006 53.078 52.037 0.058 0.000 0.628 47 A CB -0.505 18.505 19.000 0.018 0.000 0.814 47 A HN 0.440 nan 8.150 nan 0.000 0.444 51 F N 1.996 121.957 119.950 0.019 0.000 2.146 51 F HA -0.034 4.492 4.527 -0.002 0.000 0.298 51 F C 1.953 177.758 175.800 0.009 0.000 1.096 51 F CA 1.790 59.798 58.000 0.014 0.000 1.275 51 F CB -0.088 38.921 39.000 0.015 0.000 1.008 51 F HN -0.079 nan 8.300 nan 0.000 0.480 52 L N 0.319 121.378 121.223 -0.273 0.000 2.131 52 L HA -0.183 4.155 4.340 -0.002 0.000 0.210 52 L C 2.542 179.247 176.870 -0.275 0.000 1.092 52 L CA 1.845 56.470 54.840 -0.359 0.000 0.759 52 L CB -0.802 41.197 42.059 -0.101 0.000 0.903 52 L HN 0.323 nan 8.230 nan 0.000 0.435 53 E N -0.425 119.675 120.200 -0.167 0.000 2.208 53 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 53 E C 2.278 178.793 176.600 -0.143 0.000 0.988 53 E CA 1.117 57.438 56.400 -0.131 0.000 0.828 53 E CB 0.144 29.788 29.700 -0.094 0.000 0.763 53 E HN 0.321 nan 8.360 nan 0.000 0.478 54 S N 0.203 115.806 115.700 -0.161 0.000 2.371 54 S HA -0.127 4.342 4.470 -0.002 0.000 0.224 54 S C 1.801 176.294 174.600 -0.177 0.000 1.029 54 S CA 0.950 59.072 58.200 -0.130 0.000 0.978 54 S CB -0.167 62.992 63.200 -0.068 0.000 0.833 54 S HN 0.271 nan 8.310 nan 0.000 0.466 55 E N 1.251 121.260 120.200 -0.319 0.000 2.051 55 E HA 0.015 4.364 4.350 -0.002 0.000 0.192 55 E C 0.488 176.988 176.600 -0.165 0.000 0.991 55 E CA 0.748 56.984 56.400 -0.272 0.000 0.799 55 E CB -0.213 29.232 29.700 -0.424 0.000 0.748 55 E HN 0.473 nan 8.360 nan 0.000 0.449 56 N N -0.926 117.677 118.700 -0.161 0.000 2.616 56 N HA 0.083 4.822 4.740 -0.002 0.000 0.281 56 N C -2.590 172.859 175.510 -0.102 0.000 1.145 56 N CA -1.276 51.710 53.050 -0.107 0.000 0.919 56 N CB 1.855 40.289 38.487 -0.088 0.000 1.509 56 N HN -0.259 nan 8.380 nan 0.000 0.537 57 P HA 0.188 nan 4.420 nan 0.000 0.255 57 P C 0.010 177.267 177.300 -0.072 0.000 1.248 57 P CA 0.403 63.451 63.100 -0.087 0.000 0.807 57 P CB 0.610 32.258 31.700 -0.086 0.000 1.150 58 N N -0.376 118.287 118.700 -0.060 0.000 2.227 58 N HA 0.084 4.823 4.740 -0.002 0.000 0.196 58 N C 0.439 175.927 175.510 -0.037 0.000 1.142 58 N CA 0.160 53.182 53.050 -0.046 0.000 0.887 58 N CB 0.780 39.244 38.487 -0.038 0.000 1.022 58 N HN 0.241 nan 8.380 nan 0.000 0.500 59 K N 1.381 121.756 120.400 -0.041 0.000 2.143 59 K HA 0.181 4.500 4.320 -0.002 0.000 0.272 59 K C -0.644 175.940 176.600 -0.027 0.000 1.001 59 K CA -0.661 55.608 56.287 -0.030 0.000 0.915 59 K CB 1.086 33.566 32.500 -0.032 0.000 1.047 59 K HN -0.094 nan 8.250 nan 0.000 0.458 60 D N 1.713 122.106 120.400 -0.011 0.000 2.449 60 D HA 0.025 4.664 4.640 -0.002 0.000 0.236 60 D C 0.007 176.301 176.300 -0.009 0.000 1.149 60 D CA 0.464 54.463 54.000 -0.001 0.000 0.878 60 D CB 0.492 41.306 40.800 0.023 0.000 1.198 60 D HN 0.256 nan 8.370 nan 0.000 0.446 61 I N 2.226 122.791 120.570 -0.009 0.000 2.392 61 I HA 0.156 4.325 4.170 -0.002 0.000 0.295 61 I C 0.239 176.352 176.117 -0.006 0.000 0.985 61 I CA -0.634 60.656 61.300 -0.015 0.000 1.221 61 I CB 0.962 38.952 38.000 -0.017 0.000 1.366 61 I HN 0.055 nan 8.210 nan 0.000 0.467 62 N N 6.745 125.420 118.700 -0.042 0.000 2.469 62 N HA 0.300 5.038 4.740 -0.002 0.000 0.253 62 N C -1.187 174.245 175.510 -0.130 0.000 0.970 62 N CA -0.593 52.422 53.050 -0.059 0.000 0.940 62 N CB 2.378 40.773 38.487 -0.152 0.000 1.128 62 N HN 0.267 nan 8.380 nan 0.000 0.503 63 L N 4.500 125.727 121.223 0.007 0.000 2.262 63 L HA 0.363 4.702 4.340 -0.002 0.000 0.288 63 L C -1.307 175.660 176.870 0.161 0.000 1.035 63 L CA -0.533 54.316 54.840 0.015 0.000 0.820 63 L CB -0.059 42.017 42.059 0.028 0.000 1.204 63 L HN 0.336 nan 8.230 nan 0.000 0.424 64 Y N 6.128 126.296 120.300 -0.220 0.000 2.335 64 Y HA 0.480 5.028 4.550 -0.003 0.000 0.339 64 Y C 0.178 175.936 175.900 -0.237 0.000 0.987 64 Y CA -1.277 56.631 58.100 -0.320 0.000 1.140 64 Y CB 0.990 39.011 38.460 -0.733 0.000 1.173 64 Y HN 0.410 nan 8.280 nan 0.000 0.486 65 I N 3.862 124.441 120.570 0.015 0.000 2.404 65 I HA 0.312 4.481 4.170 -0.002 0.000 0.293 65 I C -0.199 175.938 176.117 0.033 0.000 0.992 65 I CA -0.660 60.655 61.300 0.024 0.000 1.149 65 I CB 1.658 39.667 38.000 0.016 0.000 1.315 65 I HN 0.451 nan 8.210 nan 0.000 0.446 66 N N 3.860 122.602 118.700 0.070 0.000 2.710 66 N HA 0.181 4.920 4.740 -0.002 0.000 0.244 66 N C -1.606 173.951 175.510 0.078 0.000 1.321 66 N CA -0.137 52.962 53.050 0.081 0.000 0.758 66 N CB 1.326 39.888 38.487 0.126 0.000 1.284 66 N HN 0.523 nan 8.380 nan 0.000 0.530 67 S N 2.962 118.695 115.700 0.055 0.000 2.707 67 S HA 0.536 5.004 4.470 -0.002 0.000 0.303 67 S C -2.149 172.477 174.600 0.043 0.000 1.132 67 S CA -1.262 56.967 58.200 0.049 0.000 1.046 67 S CB 1.401 64.623 63.200 0.037 0.000 1.004 67 S HN 0.325 nan 8.310 nan 0.000 0.483 68 P HA 0.286 nan 4.420 nan 0.000 0.245 68 P C 0.638 177.971 177.300 0.055 0.000 1.206 68 P CA 0.385 63.520 63.100 0.058 0.000 0.781 68 P CB 0.128 31.866 31.700 0.064 0.000 0.994 69 G N -2.090 106.738 108.800 0.046 0.000 2.428 69 G HA2 0.536 4.494 3.960 -0.002 0.000 0.304 69 G HA3 0.536 4.494 3.960 -0.002 0.000 0.304 69 G C -0.954 173.973 174.900 0.044 0.000 1.303 69 G CA -0.043 45.088 45.100 0.052 0.000 0.825 69 G HN 0.310 nan 8.290 nan 0.000 0.484 70 G N -1.967 106.866 108.800 0.055 0.000 2.381 70 G HA2 0.544 4.503 3.960 -0.002 0.000 0.672 70 G HA3 0.544 4.503 3.960 -0.002 0.000 0.672 70 G C -0.258 174.671 174.900 0.049 0.000 1.324 70 G CA 0.350 45.478 45.100 0.046 0.000 0.975 70 G HN 2.216 nan 8.290 nan 0.000 0.593 71 A N -0.432 122.413 122.820 0.042 0.000 2.320 71 A HA 0.681 5.000 4.320 -0.002 0.000 0.287 71 A C 1.529 179.128 177.584 0.026 0.000 1.181 71 A CA 0.403 52.466 52.037 0.043 0.000 0.831 71 A CB 1.266 20.291 19.000 0.041 0.000 1.102 71 A HN 1.746 nan 8.150 nan 0.000 0.513 72 V N 2.762 122.688 119.914 0.019 0.000 2.469 72 V HA -0.242 3.876 4.120 -0.002 0.000 0.251 72 V C 2.818 178.912 176.094 0.001 0.000 1.064 72 V CA 2.782 65.078 62.300 -0.007 0.000 1.066 72 V CB -1.175 30.636 31.823 -0.020 0.000 0.667 72 V HN 1.094 nan 8.190 nan 0.000 0.461 73 T N -2.922 111.641 114.554 0.015 0.000 2.788 73 T HA -0.172 4.177 4.350 -0.002 0.000 0.268 73 T C 1.964 176.678 174.700 0.023 0.000 1.044 73 T CA 1.700 63.811 62.100 0.018 0.000 1.139 73 T CB -0.403 68.481 68.868 0.026 0.000 0.867 73 T HN 0.428 nan 8.240 nan 0.000 0.454 74 S N 1.917 117.633 115.700 0.027 0.000 2.368 74 S HA 0.356 4.825 4.470 -0.002 0.000 0.224 74 S C 1.653 176.272 174.600 0.032 0.000 1.029 74 S CA 0.447 58.664 58.200 0.030 0.000 0.988 74 S CB -0.679 62.541 63.200 0.033 0.000 0.838 74 S HN 0.905 nan 8.310 nan 0.000 0.462 78 I N -0.427 120.186 120.570 0.071 0.000 2.202 78 I HA -0.187 3.981 4.170 -0.002 0.000 0.242 78 I C 2.338 178.501 176.117 0.076 0.000 1.091 78 I CA 2.090 63.428 61.300 0.062 0.000 1.368 78 I CB -0.459 37.574 38.000 0.054 0.000 1.058 78 I HN 0.576 nan 8.210 nan 0.000 0.410 79 Y N 2.319 122.618 120.300 -0.001 0.000 2.040 79 Y HA -0.392 4.156 4.550 -0.003 0.000 0.275 79 Y C 2.246 178.162 175.900 0.026 0.000 1.171 79 Y CA 2.165 60.262 58.100 -0.004 0.000 1.123 79 Y CB -0.389 38.062 38.460 -0.016 0.000 0.963 79 Y HN 0.182 nan 8.280 nan 0.000 0.493 80 D N -0.185 120.300 120.400 0.142 0.000 2.123 80 D HA -0.125 4.514 4.640 -0.002 0.000 0.196 80 D C 1.112 177.417 176.300 0.009 0.000 0.992 80 D CA 1.519 55.551 54.000 0.054 0.000 0.833 80 D CB -0.694 40.162 40.800 0.093 0.000 0.954 80 D HN 0.320 nan 8.370 nan 0.000 0.455 84 F N 3.787 123.688 119.950 -0.081 0.000 2.098 84 F HA 0.058 4.583 4.527 -0.003 0.000 0.294 84 F C 1.225 177.002 175.800 -0.038 0.000 1.107 84 F CA 0.956 58.929 58.000 -0.044 0.000 1.234 84 F CB 0.150 39.132 39.000 -0.031 0.000 1.002 84 F HN -0.123 nan 8.300 nan 0.000 0.472 85 V N 0.159 119.991 119.914 -0.138 0.000 3.096 85 V HA 0.061 4.180 4.120 -0.002 0.000 0.306 85 V C 1.465 177.436 176.094 -0.205 0.000 1.088 85 V CA -0.487 61.663 62.300 -0.249 0.000 1.129 85 V CB 0.905 32.675 31.823 -0.087 0.000 1.014 85 V HN 0.418 nan 8.190 nan 0.000 0.486 86 K N 1.973 122.250 120.400 -0.204 0.000 2.025 86 K HA 0.106 4.425 4.320 -0.002 0.000 0.207 86 K C -1.310 175.233 176.600 -0.095 0.000 1.049 86 K CA 0.448 56.647 56.287 -0.148 0.000 0.933 86 K CB -1.053 31.364 32.500 -0.139 0.000 0.714 86 K HN 0.720 nan 8.250 nan 0.000 0.438 87 P HA -0.020 nan 4.420 nan 0.000 0.266 87 P C -1.064 176.211 177.300 -0.042 0.000 1.195 87 P CA 0.146 63.212 63.100 -0.056 0.000 0.768 87 P CB 0.395 32.062 31.700 -0.055 0.000 0.838 88 D N 0.975 121.360 120.400 -0.025 0.000 2.455 88 D HA 0.068 4.707 4.640 -0.002 0.000 0.241 88 D C -0.298 176.000 176.300 -0.004 0.000 1.138 88 D CA 0.443 54.437 54.000 -0.010 0.000 0.877 88 D CB 0.282 41.087 40.800 0.007 0.000 1.187 88 D HN -0.067 nan 8.370 nan 0.000 0.451 89 V N 4.144 124.055 119.914 -0.005 0.000 2.311 89 V HA 0.216 4.335 4.120 -0.002 0.000 0.275 89 V C 0.598 176.706 176.094 0.024 0.000 1.022 89 V CA -0.732 61.569 62.300 0.002 0.000 0.830 89 V CB 1.009 32.821 31.823 -0.018 0.000 1.012 89 V HN 0.365 nan 8.190 nan 0.000 0.452 90 R N 3.545 124.080 120.500 0.057 0.000 2.389 90 R HA 0.424 4.763 4.340 -0.002 0.000 0.295 90 R C 0.011 176.381 176.300 0.116 0.000 1.075 90 R CA -0.095 56.070 56.100 0.108 0.000 1.005 90 R CB 0.811 31.215 30.300 0.173 0.000 0.987 90 R HN 0.804 nan 8.270 nan 0.000 0.452 91 T N 2.776 117.385 114.554 0.091 0.000 2.807 91 T HA 0.478 4.827 4.350 -0.002 0.000 0.279 91 T C -0.725 174.034 174.700 0.098 0.000 0.993 91 T CA -0.964 61.183 62.100 0.078 0.000 0.970 91 T CB 1.517 70.388 68.868 0.005 0.000 0.950 91 T HN 0.382 nan 8.240 nan 0.000 0.441 92 L N 3.040 124.331 121.223 0.114 0.000 2.381 92 L HA 0.659 4.997 4.340 -0.002 0.000 0.274 92 L C -0.625 176.206 176.870 -0.066 0.000 0.988 92 L CA -0.848 53.997 54.840 0.008 0.000 0.824 92 L CB 1.594 43.605 42.059 -0.079 0.000 1.263 92 L HN 1.061 nan 8.230 nan 0.000 0.410 93 C N 6.607 125.863 119.300 -0.074 0.000 2.256 93 C HA 0.364 4.822 4.460 -0.002 0.000 0.333 93 C C 1.906 176.852 174.990 -0.073 0.000 1.183 93 C CA -0.632 58.350 59.018 -0.060 0.000 1.692 93 C CB -1.487 26.227 27.740 -0.043 0.000 2.274 93 C HN 0.908 nan 8.230 nan 0.000 0.509 94 I N 3.941 124.463 120.570 -0.080 0.000 2.315 94 I HA 0.224 4.393 4.170 -0.002 0.000 0.248 94 I C 1.489 177.614 176.117 0.013 0.000 1.117 94 I CA 2.044 63.314 61.300 -0.050 0.000 1.404 94 I CB -0.404 37.570 38.000 -0.043 0.000 1.071 94 I HN 0.659 nan 8.210 nan 0.000 0.419 95 G N -0.113 108.705 108.800 0.031 0.000 2.522 95 G HA2 0.320 4.278 3.960 -0.002 0.000 0.177 95 G HA3 0.320 4.278 3.960 -0.002 0.000 0.177 95 G C 0.007 174.936 174.900 0.049 0.000 1.298 95 G CA -0.176 44.954 45.100 0.050 0.000 0.670 95 G HN 0.337 nan 8.290 nan 0.000 0.664 96 Q N -0.062 119.768 119.800 0.050 0.000 2.342 96 Q HA 0.714 5.053 4.340 -0.002 0.000 0.267 96 Q C -1.166 174.852 176.000 0.030 0.000 1.038 96 Q CA -0.676 55.157 55.803 0.050 0.000 0.832 96 Q CB 2.637 31.414 28.738 0.064 0.000 1.323 96 Q HN 0.445 nan 8.270 nan 0.000 0.448 97 A N 1.338 124.167 122.820 0.015 0.000 2.605 97 A HA 0.736 5.054 4.320 -0.002 0.000 0.293 97 A C -0.680 176.880 177.584 -0.040 0.000 1.216 97 A CA -0.381 51.648 52.037 -0.013 0.000 0.742 97 A CB 0.538 19.523 19.000 -0.026 0.000 1.170 97 A HN 0.754 nan 8.150 nan 0.000 0.443 98 A N 1.066 123.861 122.820 -0.041 0.000 2.275 98 A HA 0.652 4.971 4.320 -0.002 0.000 0.282 98 A C 1.808 179.299 177.584 -0.155 0.000 1.275 98 A CA 0.537 52.523 52.037 -0.087 0.000 0.842 98 A CB -0.138 18.843 19.000 -0.033 0.000 1.280 98 A HN 1.371 nan 8.150 nan 0.000 0.508 99 S N -1.281 114.253 115.700 -0.277 0.000 2.359 99 S HA -0.133 4.336 4.470 -0.002 0.000 0.224 99 S C 2.048 176.515 174.600 -0.223 0.000 1.035 99 S CA 2.115 60.082 58.200 -0.389 0.000 1.018 99 S CB -0.735 61.901 63.200 -0.941 0.000 0.876 99 S HN 1.147 nan 8.310 nan 0.000 0.448 100 A N 0.861 123.595 122.820 -0.143 0.000 1.858 100 A HA 0.099 4.418 4.320 -0.002 0.000 0.216 100 A C 2.415 179.968 177.584 -0.053 0.000 1.190 100 A CA 1.885 53.879 52.037 -0.072 0.000 0.617 100 A CB -1.734 17.251 19.000 -0.025 0.000 0.827 100 A HN 0.650 nan 8.150 nan 0.000 0.443 101 G N -0.810 107.964 108.800 -0.044 0.000 2.432 101 G HA2 0.031 3.989 3.960 -0.002 0.000 0.219 101 G HA3 0.031 3.989 3.960 -0.002 0.000 0.219 101 G C 1.637 176.513 174.900 -0.040 0.000 1.135 101 G CA 1.411 46.496 45.100 -0.026 0.000 0.767 101 G HN 0.820 nan 8.290 nan 0.000 0.550 102 A N 0.337 123.114 122.820 -0.071 0.000 1.970 102 A HA 0.190 4.509 4.320 -0.002 0.000 0.216 102 A C 2.280 179.822 177.584 -0.069 0.000 1.170 102 A CA 1.391 53.382 52.037 -0.076 0.000 0.645 102 A CB -0.344 18.591 19.000 -0.107 0.000 0.816 102 A HN 0.427 nan 8.150 nan 0.000 0.447 103 L N 0.124 121.300 121.223 -0.080 0.000 2.013 103 L HA -0.197 4.141 4.340 -0.002 0.000 0.212 103 L C 2.214 179.070 176.870 -0.024 0.000 1.073 103 L CA 2.044 56.838 54.840 -0.077 0.000 0.753 103 L CB -0.507 41.495 42.059 -0.095 0.000 0.890 103 L HN 0.419 nan 8.230 nan 0.000 0.432 104 L N -1.642 119.584 121.223 0.005 0.000 2.072 104 L HA -0.146 4.193 4.340 -0.002 0.000 0.205 104 L C 2.473 179.337 176.870 -0.010 0.000 1.079 104 L CA 0.753 55.613 54.840 0.033 0.000 0.752 104 L CB -0.853 41.225 42.059 0.031 0.000 0.906 104 L HN 0.346 nan 8.230 nan 0.000 0.436 105 L N 0.884 122.092 121.223 -0.025 0.000 2.013 105 L HA -0.199 4.139 4.340 -0.002 0.000 0.212 105 L C 2.605 179.441 176.870 -0.057 0.000 1.073 105 L CA 2.208 57.025 54.840 -0.039 0.000 0.753 105 L CB -0.789 41.244 42.059 -0.043 0.000 0.890 105 L HN 0.165 nan 8.230 nan 0.000 0.432 106 A N -0.907 121.876 122.820 -0.061 0.000 2.015 106 A HA 0.055 4.374 4.320 -0.002 0.000 0.219 106 A C 2.089 179.557 177.584 -0.193 0.000 1.163 106 A CA 1.120 53.118 52.037 -0.066 0.000 0.646 106 A CB -1.277 17.705 19.000 -0.031 0.000 0.806 106 A HN 0.545 nan 8.150 nan 0.000 0.448 107 G N -0.238 108.417 108.800 -0.241 0.000 3.181 107 G HA2 0.396 4.355 3.960 -0.002 0.000 0.219 107 G HA3 0.396 4.355 3.960 -0.002 0.000 0.219 107 G C 0.716 175.483 174.900 -0.221 0.000 1.182 107 G CA 0.415 45.244 45.100 -0.452 0.000 0.791 107 G HN 0.681 nan 8.290 nan 0.000 0.537 108 G N -0.239 108.498 108.800 -0.106 0.000 2.667 108 G HA2 0.493 4.451 3.960 -0.002 0.000 0.250 108 G HA3 0.493 4.451 3.960 -0.002 0.000 0.250 108 G C 0.500 175.409 174.900 0.015 0.000 1.212 108 G CA 0.138 45.213 45.100 -0.042 0.000 0.874 108 G HN 0.534 nan 8.290 nan 0.000 0.561 109 A N 0.434 123.264 122.820 0.017 0.000 2.498 109 A HA 0.304 4.623 4.320 -0.002 0.000 0.239 109 A C 0.775 178.381 177.584 0.037 0.000 1.068 109 A CA -0.004 52.055 52.037 0.037 0.000 0.766 109 A CB 0.071 19.085 19.000 0.025 0.000 1.003 109 A HN 0.645 nan 8.150 nan 0.000 0.497 110 K N 1.034 121.463 120.400 0.048 0.000 2.504 110 K HA 0.242 4.561 4.320 -0.002 0.000 0.278 110 K C 1.263 177.874 176.600 0.018 0.000 1.025 110 K CA 1.205 57.512 56.287 0.033 0.000 1.093 110 K CB -0.015 32.502 32.500 0.027 0.000 0.873 110 K HN 1.447 nan 8.250 nan 0.000 0.483 111 G N 2.941 111.739 108.800 -0.003 0.000 2.199 111 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.254 111 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.254 111 G C 0.261 175.155 174.900 -0.011 0.000 0.982 111 G CA 0.208 45.311 45.100 0.006 0.000 0.632 111 G HN 0.608 nan 8.290 nan 0.000 0.529 112 K N 0.185 120.549 120.400 -0.061 0.000 2.896 112 K HA 0.320 4.639 4.320 -0.002 0.000 0.210 112 K C 0.346 176.773 176.600 -0.288 0.000 1.116 112 K CA -0.355 55.918 56.287 -0.022 0.000 1.050 112 K CB 0.758 33.319 32.500 0.102 0.000 0.812 112 K HN 0.271 nan 8.250 nan 0.000 0.462 113 R N 1.168 121.288 120.500 -0.633 0.000 2.437 113 R HA 0.400 4.739 4.340 -0.002 0.000 0.310 113 R C -0.466 175.304 176.300 -0.884 0.000 0.955 113 R CA -0.596 55.184 56.100 -0.534 0.000 0.851 113 R CB 1.175 31.328 30.300 -0.245 0.000 1.161 113 R HN 0.159 nan 8.270 nan 0.000 0.446 114 H N 0.343 119.283 119.070 -0.217 0.000 2.977 114 H HA 0.576 5.130 4.556 -0.002 0.000 0.350 114 H C -0.434 174.696 175.328 -0.330 0.000 1.238 114 H CA -0.935 54.855 56.048 -0.430 0.000 1.124 114 H CB 2.056 31.229 29.762 -0.982 0.000 1.866 114 H HN 0.794 nan 8.280 nan 0.000 0.550 115 C N 0.015 119.184 119.300 -0.219 0.000 3.340 115 C HA 0.755 5.213 4.460 -0.002 0.000 0.333 115 C C -0.850 174.059 174.990 -0.134 0.000 1.464 115 C CA -0.905 58.026 59.018 -0.146 0.000 1.337 115 C CB 0.615 28.300 27.740 -0.092 0.000 1.740 115 C HN 0.669 nan 8.230 nan 0.000 0.450 116 L N 0.744 121.929 121.223 -0.063 0.000 2.365 116 L HA 0.464 4.802 4.340 -0.002 0.000 0.267 116 L C -1.558 175.277 176.870 -0.059 0.000 1.033 116 L CA -1.858 52.968 54.840 -0.023 0.000 0.802 116 L CB 1.557 43.625 42.059 0.016 0.000 1.267 116 L HN 0.436 nan 8.230 nan 0.000 0.457 117 P HA -0.115 nan 4.420 nan 0.000 0.219 117 P C 0.412 177.458 177.300 -0.423 0.000 1.146 117 P CA 1.484 64.419 63.100 -0.275 0.000 0.808 117 P CB 0.132 31.613 31.700 -0.365 0.000 0.779 118 H N -2.571 116.501 119.070 0.003 0.000 2.528 118 H HA 0.294 4.850 4.556 -0.001 0.000 0.282 118 H C 0.356 175.685 175.328 0.002 0.000 1.097 118 H CA -0.270 55.778 56.048 0.000 0.000 1.121 118 H CB -0.048 29.715 29.762 0.002 0.000 1.590 118 H HN -0.051 nan 8.280 nan 0.000 0.553 119 S N 0.466 116.198 115.700 0.054 0.000 2.573 119 S HA 0.141 4.610 4.470 -0.002 0.000 0.277 119 S C 0.479 175.105 174.600 0.044 0.000 1.346 119 S CA -0.246 57.978 58.200 0.040 0.000 1.034 119 S CB 0.987 64.188 63.200 0.002 0.000 0.879 119 S HN 0.390 nan 8.310 nan 0.000 0.528 120 S N 1.857 117.591 115.700 0.057 0.000 2.596 120 S HA 0.599 5.068 4.470 -0.002 0.000 0.318 120 S C -0.536 174.108 174.600 0.073 0.000 1.097 120 S CA -0.674 57.580 58.200 0.090 0.000 1.080 120 S CB 0.275 63.553 63.200 0.130 0.000 0.991 120 S HN 0.408 nan 8.310 nan 0.000 0.471 124 H N 1.284 120.298 119.070 -0.092 0.000 2.981 124 H HA 0.502 5.056 4.556 -0.003 0.000 0.327 124 H C -1.499 173.795 175.328 -0.057 0.000 1.342 124 H CA -0.766 55.238 56.048 -0.073 0.000 1.123 124 H CB 0.633 30.349 29.762 -0.077 0.000 1.851 124 H HN 0.830 nan 8.280 nan 0.000 0.531 125 Q N 0.953 120.891 119.800 0.230 0.000 2.417 125 Q HA 0.443 4.782 4.340 -0.002 0.000 0.241 125 Q C 0.020 176.151 176.000 0.218 0.000 1.008 125 Q CA -0.676 55.208 55.803 0.135 0.000 0.901 125 Q CB 1.200 29.975 28.738 0.061 0.000 1.259 125 Q HN 0.699 nan 8.270 nan 0.000 0.489 126 V N 0.157 120.132 119.914 0.103 0.000 2.901 126 V HA 0.146 4.265 4.120 -0.002 0.000 0.307 126 V C -0.220 175.917 176.094 0.072 0.000 1.084 126 V CA -0.147 62.208 62.300 0.091 0.000 1.184 126 V CB -0.327 31.521 31.823 0.042 0.000 0.941 126 V HN 0.654 nan 8.190 nan 0.000 0.493 127 L N 4.823 126.086 121.223 0.067 0.000 2.331 127 L HA 0.939 5.277 4.340 -0.002 0.000 0.275 127 L C 0.713 177.605 176.870 0.036 0.000 1.022 127 L CA 0.215 55.071 54.840 0.027 0.000 0.812 127 L CB 1.599 43.660 42.059 0.004 0.000 1.257 127 L HN 1.034 nan 8.230 nan 0.000 0.435 128 G N 0.258 109.077 108.800 0.032 0.000 2.947 128 G HA2 0.824 4.782 3.960 -0.002 0.000 0.293 128 G HA3 0.824 4.782 3.960 -0.002 0.000 0.293 128 G C -1.124 173.803 174.900 0.045 0.000 1.243 128 G CA -0.338 44.790 45.100 0.047 0.000 0.802 128 G HN 0.897 nan 8.290 nan 0.000 0.560 129 G N -2.048 106.793 108.800 0.068 0.000 2.429 129 G HA2 0.576 4.534 3.960 -0.002 0.000 0.300 129 G HA3 0.576 4.534 3.960 -0.002 0.000 0.300 129 G C -2.379 172.589 174.900 0.114 0.000 1.598 129 G CA -0.338 44.800 45.100 0.063 0.000 0.863 129 G HN 1.364 nan 8.290 nan 0.000 0.614 130 Y N 0.255 120.519 120.300 -0.060 0.000 2.581 130 Y HA 0.753 5.302 4.550 -0.002 0.000 0.337 130 Y C -0.964 174.882 175.900 -0.090 0.000 1.108 130 Y CA -0.755 57.271 58.100 -0.124 0.000 1.033 130 Y CB 2.423 40.768 38.460 -0.192 0.000 1.318 130 Y HN 0.751 nan 8.280 nan 0.000 0.459 131 Q N 3.095 122.291 119.800 -1.006 0.000 2.347 131 Q HA 0.718 5.057 4.340 -0.002 0.000 0.271 131 Q C -0.721 174.803 176.000 -0.793 0.000 1.064 131 Q CA -0.144 55.292 55.803 -0.611 0.000 0.800 131 Q CB 2.267 30.779 28.738 -0.376 0.000 1.304 131 Q HN 1.153 nan 8.270 nan 0.000 0.438 132 G N 1.763 110.426 108.800 -0.230 0.000 2.356 132 G HA2 -0.042 3.916 3.960 -0.002 0.000 0.266 132 G HA3 -0.042 3.916 3.960 -0.002 0.000 0.266 132 G C -1.458 173.512 174.900 0.116 0.000 1.312 132 G CA -0.966 44.119 45.100 -0.025 0.000 0.922 132 G HN 0.546 nan 8.290 nan 0.000 0.480 133 Q N 0.066 119.955 119.800 0.147 0.000 2.421 133 Q HA 0.379 4.718 4.340 -0.002 0.000 0.255 133 Q C 1.727 177.802 176.000 0.125 0.000 1.013 133 Q CA 0.283 56.151 55.803 0.108 0.000 0.895 133 Q CB 1.087 29.875 28.738 0.084 0.000 1.271 133 Q HN 0.921 nan 8.270 nan 0.000 0.460 134 G N 1.417 110.264 108.800 0.079 0.000 2.476 134 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.218 134 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.218 134 G C 1.226 176.159 174.900 0.056 0.000 1.164 134 G CA 1.479 46.619 45.100 0.067 0.000 0.768 134 G HN 0.644 nan 8.290 nan 0.000 0.560 135 T N 1.117 115.698 114.554 0.045 0.000 2.685 135 T HA -0.148 4.201 4.350 -0.002 0.000 0.268 135 T C 1.942 176.651 174.700 0.016 0.000 1.034 135 T CA 1.691 63.806 62.100 0.025 0.000 1.149 135 T CB -0.298 68.585 68.868 0.024 0.000 0.860 135 T HN 0.264 nan 8.240 nan 0.000 0.449 136 D N 0.515 120.942 120.400 0.046 0.000 2.194 136 D HA 0.093 4.732 4.640 -0.002 0.000 0.204 136 D C 2.103 178.335 176.300 -0.113 0.000 0.964 136 D CA 0.471 54.468 54.000 -0.004 0.000 0.846 136 D CB -0.296 40.567 40.800 0.105 0.000 0.962 136 D HN 0.362 nan 8.370 nan 0.000 0.490 137 I N 1.188 121.778 120.570 0.034 0.000 2.286 137 I HA -0.266 3.902 4.170 -0.002 0.000 0.248 137 I C 2.356 178.478 176.117 0.009 0.000 1.115 137 I CA 0.949 62.288 61.300 0.065 0.000 1.392 137 I CB -0.024 38.064 38.000 0.147 0.000 1.065 137 I HN -0.081 nan 8.210 nan 0.000 0.418 138 Q N 0.326 120.126 119.800 -0.000 0.000 2.119 138 Q HA -0.122 4.217 4.340 -0.002 0.000 0.201 138 Q C 2.323 178.292 176.000 -0.051 0.000 0.972 138 Q CA 1.576 57.370 55.803 -0.015 0.000 0.847 138 Q CB -0.352 28.380 28.738 -0.010 0.000 0.903 138 Q HN 0.558 nan 8.270 nan 0.000 0.433 139 I N 0.254 120.770 120.570 -0.090 0.000 2.226 139 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 139 I C 2.317 178.281 176.117 -0.255 0.000 1.100 139 I CA 1.164 62.360 61.300 -0.172 0.000 1.374 139 I CB -0.298 37.569 38.000 -0.221 0.000 1.057 139 I HN 0.286 nan 8.210 nan 0.000 0.413 140 H N 0.136 119.055 119.070 -0.252 0.000 2.436 140 H HA 0.053 4.608 4.556 -0.002 0.000 0.294 140 H C 2.326 177.591 175.328 -0.105 0.000 1.048 140 H CA 1.210 57.124 56.048 -0.224 0.000 1.353 140 H CB 0.118 29.633 29.762 -0.411 0.000 1.414 140 H HN 0.346 nan 8.280 nan 0.000 0.536 141 A N 1.658 124.490 122.820 0.020 0.000 1.877 141 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 141 A C 2.341 179.920 177.584 -0.009 0.000 1.186 141 A CA 1.438 53.486 52.037 0.018 0.000 0.620 141 A CB -0.269 18.742 19.000 0.018 0.000 0.822 141 A HN 0.277 nan 8.150 nan 0.000 0.443 142 K N -0.997 119.381 120.400 -0.035 0.000 2.057 142 K HA -0.206 4.113 4.320 -0.002 0.000 0.207 142 K C 2.358 178.930 176.600 -0.046 0.000 1.049 142 K CA 1.634 57.896 56.287 -0.041 0.000 0.931 142 K CB -0.117 32.351 32.500 -0.055 0.000 0.714 142 K HN 0.496 nan 8.250 nan 0.000 0.440 143 Q N 0.650 120.409 119.800 -0.068 0.000 2.167 143 Q HA -0.095 4.244 4.340 -0.002 0.000 0.202 143 Q C 1.686 177.671 176.000 -0.025 0.000 0.970 143 Q CA 1.839 57.603 55.803 -0.064 0.000 0.855 143 Q CB -0.244 28.425 28.738 -0.114 0.000 0.911 143 Q HN 0.148 nan 8.270 nan 0.000 0.438 144 T N 0.109 114.661 114.554 -0.004 0.000 2.821 144 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 144 T C 1.476 176.178 174.700 0.003 0.000 1.046 144 T CA 1.296 63.404 62.100 0.013 0.000 1.139 144 T CB -0.207 68.681 68.868 0.033 0.000 0.871 144 T HN 0.348 nan 8.240 nan 0.000 0.454 145 Q N 1.660 121.457 119.800 -0.004 0.000 2.096 145 Q HA -0.093 4.246 4.340 -0.002 0.000 0.204 145 Q C 2.228 178.220 176.000 -0.013 0.000 0.982 145 Q CA 1.718 57.517 55.803 -0.008 0.000 0.850 145 Q CB -0.285 28.446 28.738 -0.011 0.000 0.901 145 Q HN 0.504 nan 8.270 nan 0.000 0.422 146 R N -0.855 119.634 120.500 -0.018 0.000 2.083 146 R HA -0.119 4.219 4.340 -0.002 0.000 0.237 146 R C 1.992 178.280 176.300 -0.019 0.000 1.137 146 R CA 1.745 57.833 56.100 -0.021 0.000 0.951 146 R CB -0.431 29.853 30.300 -0.027 0.000 0.851 146 R HN 0.245 nan 8.270 nan 0.000 0.434 147 V N 0.487 120.392 119.914 -0.015 0.000 2.343 147 V HA -0.236 3.882 4.120 -0.002 0.000 0.247 147 V C 2.427 178.510 176.094 -0.018 0.000 1.051 147 V CA 2.089 64.381 62.300 -0.014 0.000 1.036 147 V CB -0.532 31.289 31.823 -0.003 0.000 0.654 147 V HN 0.487 nan 8.190 nan 0.000 0.451 148 S N -0.389 115.304 115.700 -0.011 0.000 2.368 148 S HA -0.223 4.245 4.470 -0.002 0.000 0.225 148 S C 1.759 176.348 174.600 -0.020 0.000 1.030 148 S CA 1.774 59.967 58.200 -0.011 0.000 0.999 148 S CB -0.415 62.783 63.200 -0.002 0.000 0.844 148 S HN 0.660 nan 8.310 nan 0.000 0.459 149 D N 1.072 121.460 120.400 -0.020 0.000 2.117 149 D HA -0.087 4.551 4.640 -0.002 0.000 0.197 149 D C 2.235 178.517 176.300 -0.030 0.000 0.987 149 D CA 1.061 55.047 54.000 -0.023 0.000 0.829 149 D CB -0.510 40.278 40.800 -0.019 0.000 0.961 149 D HN 0.582 nan 8.370 nan 0.000 0.460 150 Q N -0.040 119.740 119.800 -0.035 0.000 2.096 150 Q HA -0.138 4.200 4.340 -0.002 0.000 0.204 150 Q C 2.268 178.222 176.000 -0.077 0.000 0.982 150 Q CA 0.698 56.472 55.803 -0.049 0.000 0.850 150 Q CB -0.170 28.539 28.738 -0.048 0.000 0.901 150 Q HN 0.194 nan 8.270 nan 0.000 0.422 151 L N 1.338 122.517 121.223 -0.073 0.000 2.046 151 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 151 L C 1.598 178.425 176.870 -0.071 0.000 1.077 151 L CA 1.736 56.521 54.840 -0.091 0.000 0.747 151 L CB -0.497 41.519 42.059 -0.072 0.000 0.896 151 L HN 0.137 nan 8.230 nan 0.000 0.432 152 N N -0.346 118.326 118.700 -0.046 0.000 2.120 152 N HA -0.204 4.534 4.740 -0.002 0.000 0.188 152 N C 1.864 177.359 175.510 -0.025 0.000 1.024 152 N CA 1.640 54.672 53.050 -0.029 0.000 0.852 152 N CB -0.329 38.144 38.487 -0.024 0.000 1.003 152 N HN 0.543 nan 8.380 nan 0.000 0.424 153 Q N 0.550 120.331 119.800 -0.031 0.000 2.050 153 Q HA 0.027 4.366 4.340 -0.002 0.000 0.202 153 Q C 2.191 178.182 176.000 -0.015 0.000 0.980 153 Q CA 0.983 56.773 55.803 -0.023 0.000 0.840 153 Q CB -0.114 28.610 28.738 -0.023 0.000 0.898 153 Q HN 0.372 nan 8.270 nan 0.000 0.424 154 I N 0.231 120.771 120.570 -0.050 0.000 2.163 154 I HA -0.310 3.858 4.170 -0.002 0.000 0.243 154 I C 2.047 178.208 176.117 0.072 0.000 1.085 154 I CA 1.144 62.417 61.300 -0.045 0.000 1.347 154 I CB -0.243 37.568 38.000 -0.315 0.000 1.044 154 I HN 0.219 nan 8.210 nan 0.000 0.408 155 L N 0.279 121.511 121.223 0.016 0.000 2.056 155 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 155 L C 2.894 179.818 176.870 0.091 0.000 1.078 155 L CA 1.218 56.097 54.840 0.066 0.000 0.749 155 L CB -0.779 41.306 42.059 0.043 0.000 0.901 155 L HN 0.244 nan 8.230 nan 0.000 0.433 156 A N 0.525 123.371 122.820 0.043 0.000 1.892 156 A HA -0.309 4.009 4.320 -0.002 0.000 0.218 156 A C 2.402 179.991 177.584 0.009 0.000 1.188 156 A CA 2.364 54.409 52.037 0.013 0.000 0.631 156 A CB -0.583 18.412 19.000 -0.009 0.000 0.822 156 A HN 0.388 nan 8.150 nan 0.000 0.447 157 K N -1.297 119.109 120.400 0.010 0.000 2.009 157 K HA -0.227 4.091 4.320 -0.002 0.000 0.210 157 K C 1.886 178.424 176.600 -0.103 0.000 1.049 157 K CA 1.787 58.038 56.287 -0.060 0.000 0.929 157 K CB -0.378 32.067 32.500 -0.091 0.000 0.714 157 K HN 0.710 nan 8.250 nan 0.000 0.440 158 H N -0.747 118.346 119.070 0.039 0.000 2.535 158 H HA -0.008 4.547 4.556 -0.002 0.000 0.273 158 H C 1.915 177.261 175.328 0.029 0.000 0.983 158 H CA 1.607 57.682 56.048 0.046 0.000 1.238 158 H CB 0.435 30.243 29.762 0.077 0.000 1.412 158 H HN 0.522 nan 8.280 nan 0.000 0.562 159 T N -3.713 110.915 114.554 0.123 0.000 3.040 159 T HA 0.238 4.587 4.350 -0.002 0.000 0.252 159 T C 1.835 176.526 174.700 -0.015 0.000 1.064 159 T CA 0.812 62.953 62.100 0.069 0.000 1.110 159 T CB 0.453 69.372 68.868 0.086 0.000 0.921 159 T HN 0.408 nan 8.240 nan 0.000 0.480 160 G N 1.529 110.312 108.800 -0.028 0.000 2.175 160 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.244 160 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.244 160 G C 0.112 174.961 174.900 -0.084 0.000 0.982 160 G CA -0.020 45.047 45.100 -0.055 0.000 0.641 160 G HN 0.603 nan 8.290 nan 0.000 0.527 161 K N 0.914 121.246 120.400 -0.114 0.000 2.107 161 K HA 0.366 4.684 4.320 -0.002 0.000 0.251 161 K C -0.087 176.463 176.600 -0.083 0.000 1.012 161 K CA -0.668 55.534 56.287 -0.143 0.000 0.920 161 K CB 0.489 32.843 32.500 -0.244 0.000 1.033 161 K HN 0.124 nan 8.250 nan 0.000 0.478 162 D N 1.316 121.669 120.400 -0.078 0.000 2.423 162 D HA -0.009 4.630 4.640 -0.002 0.000 0.238 162 D C 1.616 177.891 176.300 -0.041 0.000 1.142 162 D CA -0.016 53.953 54.000 -0.052 0.000 0.884 162 D CB 0.553 41.324 40.800 -0.048 0.000 1.199 162 D HN 0.450 nan 8.370 nan 0.000 0.438 163 I N -0.525 120.027 120.570 -0.030 0.000 2.286 163 I HA -0.232 3.936 4.170 -0.002 0.000 0.248 163 I C 1.388 177.490 176.117 -0.025 0.000 1.115 163 I CA 1.094 62.380 61.300 -0.024 0.000 1.392 163 I CB -0.232 37.755 38.000 -0.021 0.000 1.065 163 I HN 0.122 nan 8.210 nan 0.000 0.418 164 E N 1.325 121.509 120.200 -0.027 0.000 2.085 164 E HA -0.243 4.106 4.350 -0.002 0.000 0.194 164 E C 2.190 178.772 176.600 -0.031 0.000 0.994 164 E CA 1.528 57.912 56.400 -0.026 0.000 0.801 164 E CB -0.345 29.340 29.700 -0.024 0.000 0.743 164 E HN 0.433 nan 8.360 nan 0.000 0.453 165 R N 0.509 120.986 120.500 -0.038 0.000 2.091 165 R HA -0.100 4.239 4.340 -0.002 0.000 0.238 165 R C 1.953 178.231 176.300 -0.037 0.000 1.136 165 R CA 1.385 57.458 56.100 -0.045 0.000 0.959 165 R CB -0.777 29.483 30.300 -0.067 0.000 0.856 165 R HN 0.128 nan 8.270 nan 0.000 0.437 166 V N 0.804 120.706 119.914 -0.019 0.000 2.379 166 V HA -0.152 3.967 4.120 -0.002 0.000 0.245 166 V C 2.328 178.402 176.094 -0.034 0.000 1.044 166 V CA 2.089 64.393 62.300 0.008 0.000 1.036 166 V CB -0.572 31.269 31.823 0.030 0.000 0.664 166 V HN 0.501 nan 8.190 nan 0.000 0.453 167 E N 0.437 120.618 120.200 -0.032 0.000 2.085 167 E HA -0.318 4.030 4.350 -0.002 0.000 0.194 167 E C 2.292 178.865 176.600 -0.046 0.000 0.994 167 E CA 1.872 58.252 56.400 -0.033 0.000 0.801 167 E CB -0.103 29.582 29.700 -0.025 0.000 0.743 167 E HN 0.570 nan 8.360 nan 0.000 0.453 168 K N 0.151 120.520 120.400 -0.053 0.000 2.057 168 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 168 K C 1.570 178.103 176.600 -0.111 0.000 1.049 168 K CA 1.854 58.104 56.287 -0.061 0.000 0.931 168 K CB 0.050 32.521 32.500 -0.049 0.000 0.714 168 K HN 0.073 nan 8.250 nan 0.000 0.440 169 D N -0.093 120.190 120.400 -0.194 0.000 2.183 169 D HA -0.092 4.546 4.640 -0.002 0.000 0.203 169 D C 1.565 177.664 176.300 -0.336 0.000 0.969 169 D CA 1.592 55.319 54.000 -0.455 0.000 0.842 169 D CB -0.055 40.293 40.800 -0.752 0.000 0.957 169 D HN 0.457 nan 8.370 nan 0.000 0.484 170 T N -1.950 112.505 114.554 -0.165 0.000 3.129 170 T HA 0.004 4.352 4.350 -0.002 0.000 0.251 170 T C 1.405 176.101 174.700 -0.007 0.000 1.117 170 T CA -0.107 61.952 62.100 -0.067 0.000 1.034 170 T CB -0.004 68.836 68.868 -0.046 0.000 0.968 170 T HN 0.029 nan 8.240 nan 0.000 0.526 171 N N 1.403 120.088 118.700 -0.024 0.000 2.149 171 N HA -0.096 4.642 4.740 -0.002 0.000 0.188 171 N C 0.652 176.172 175.510 0.016 0.000 1.019 171 N CA 0.835 53.884 53.050 -0.002 0.000 0.857 171 N CB 0.193 38.676 38.487 -0.008 0.000 0.997 171 N HN 0.503 nan 8.380 nan 0.000 0.426 172 R N -0.035 120.485 120.500 0.033 0.000 2.905 172 R HA 0.226 4.565 4.340 -0.002 0.000 0.260 172 R C -1.236 175.113 176.300 0.080 0.000 1.086 172 R CA -0.839 55.289 56.100 0.046 0.000 0.978 172 R CB 0.700 31.034 30.300 0.056 0.000 1.215 172 R HN 0.021 nan 8.270 nan 0.000 0.480 173 D N 1.533 121.970 120.400 0.062 0.000 2.520 173 D HA -0.077 4.561 4.640 -0.002 0.000 0.243 173 D C -0.942 175.393 176.300 0.059 0.000 1.160 173 D CA 1.041 55.052 54.000 0.018 0.000 0.877 173 D CB 0.129 40.908 40.800 -0.035 0.000 1.150 173 D HN 0.252 nan 8.370 nan 0.000 0.494 174 Y N 3.558 123.747 120.300 -0.185 0.000 2.388 174 Y HA 0.315 4.864 4.550 -0.002 0.000 0.328 174 Y C -1.164 174.605 175.900 -0.218 0.000 0.963 174 Y CA -1.052 56.972 58.100 -0.127 0.000 1.240 174 Y CB 0.111 38.496 38.460 -0.124 0.000 1.118 174 Y HN 0.159 nan 8.280 nan 0.000 0.484 175 F N 5.638 125.433 119.950 -0.258 0.000 2.375 175 F HA 0.564 5.090 4.527 -0.003 0.000 0.333 175 F C -0.777 174.781 175.800 -0.402 0.000 1.104 175 F CA -0.458 57.399 58.000 -0.239 0.000 1.149 175 F CB 0.995 39.909 39.000 -0.143 0.000 1.190 175 F HN 0.239 nan 8.300 nan 0.000 0.533 176 L N 1.912 123.083 121.223 -0.086 0.000 2.409 176 L HA 0.394 4.732 4.340 -0.002 0.000 0.272 176 L C 0.092 176.938 176.870 -0.039 0.000 0.980 176 L CA -0.737 54.019 54.840 -0.140 0.000 0.826 176 L CB 1.967 43.923 42.059 -0.171 0.000 1.268 176 L HN 0.706 nan 8.230 nan 0.000 0.407 177 T N -0.247 114.282 114.554 -0.041 0.000 2.795 177 T HA 0.163 4.512 4.350 -0.002 0.000 0.314 177 T C -1.820 172.863 174.700 -0.028 0.000 1.069 177 T CA -0.977 61.108 62.100 -0.025 0.000 1.071 177 T CB 0.544 69.395 68.868 -0.028 0.000 0.988 177 T HN 0.376 nan 8.240 nan 0.000 0.543 178 P HA -0.123 nan 4.420 nan 0.000 0.216 178 P C 1.403 178.687 177.300 -0.027 0.000 1.157 178 P CA 1.318 64.394 63.100 -0.039 0.000 0.880 178 P CB 0.005 31.669 31.700 -0.060 0.000 0.791 179 E N -0.328 119.859 120.200 -0.023 0.000 2.051 179 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 179 E C 1.987 178.595 176.600 0.014 0.000 0.991 179 E CA 1.241 57.638 56.400 -0.006 0.000 0.799 179 E CB -0.784 28.912 29.700 -0.007 0.000 0.748 179 E HN 0.401 nan 8.360 nan 0.000 0.449 180 E N 0.048 120.256 120.200 0.012 0.000 2.160 180 E HA -0.191 4.157 4.350 -0.002 0.000 0.195 180 E C 1.936 178.582 176.600 0.077 0.000 0.991 180 E CA 1.010 57.434 56.400 0.040 0.000 0.810 180 E CB -0.128 29.570 29.700 -0.004 0.000 0.742 180 E HN 0.302 nan 8.360 nan 0.000 0.466 181 A N 0.509 123.349 122.820 0.034 0.000 1.929 181 A HA -0.097 4.222 4.320 -0.002 0.000 0.216 181 A C 2.434 180.062 177.584 0.073 0.000 1.176 181 A CA 0.805 52.869 52.037 0.046 0.000 0.628 181 A CB -0.436 18.558 19.000 -0.010 0.000 0.816 181 A HN 0.107 nan 8.150 nan 0.000 0.444 182 V N 0.251 120.187 119.914 0.036 0.000 2.255 182 V HA -0.305 3.814 4.120 -0.002 0.000 0.247 182 V C 2.406 178.535 176.094 0.059 0.000 1.051 182 V CA 2.466 64.783 62.300 0.029 0.000 1.018 182 V CB -0.926 30.902 31.823 0.009 0.000 0.641 182 V HN 0.653 nan 8.190 nan 0.000 0.445 183 E N -1.236 119.007 120.200 0.072 0.000 2.153 183 E HA -0.252 4.096 4.350 -0.002 0.000 0.194 183 E C 2.038 178.702 176.600 0.106 0.000 0.988 183 E CA 1.580 58.026 56.400 0.076 0.000 0.811 183 E CB -0.232 29.513 29.700 0.075 0.000 0.746 183 E HN 0.747 nan 8.360 nan 0.000 0.466 184 Y N -0.288 120.032 120.300 0.033 0.000 2.395 184 Y HA -0.005 4.544 4.550 -0.002 0.000 0.293 184 Y C 1.529 177.448 175.900 0.031 0.000 1.123 184 Y CA 1.382 59.511 58.100 0.049 0.000 1.227 184 Y CB 0.564 39.073 38.460 0.082 0.000 1.012 184 Y HN 0.099 nan 8.280 nan 0.000 0.552 185 G N -0.547 108.345 108.800 0.153 0.000 2.134 185 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.209 185 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.209 185 G C 0.777 175.752 174.900 0.125 0.000 0.993 185 G CA 0.335 45.487 45.100 0.088 0.000 0.669 185 G HN 0.398 nan 8.290 nan 0.000 0.519 186 L N 0.054 121.376 121.223 0.165 0.000 2.270 186 L HA 0.393 4.732 4.340 -0.002 0.000 0.210 186 L C 1.701 178.582 176.870 0.017 0.000 1.104 186 L CA 1.358 56.259 54.840 0.102 0.000 0.804 186 L CB -0.108 41.996 42.059 0.075 0.000 0.937 186 L HN 0.630 nan 8.230 nan 0.000 0.450 187 I N -6.217 114.349 120.570 -0.007 0.000 3.145 187 I HA 0.363 4.531 4.170 -0.002 0.000 0.313 187 I C -0.246 175.821 176.117 -0.082 0.000 1.122 187 I CA -0.825 60.425 61.300 -0.084 0.000 0.987 187 I CB 1.736 39.664 38.000 -0.119 0.000 1.236 187 I HN -0.247 nan 8.210 nan 0.000 0.453 188 D N 1.032 121.335 120.400 -0.161 0.000 2.324 188 D HA 0.105 4.744 4.640 -0.002 0.000 0.212 188 D C 0.395 176.666 176.300 -0.048 0.000 0.984 188 D CA 1.119 55.057 54.000 -0.104 0.000 0.885 188 D CB 0.697 41.412 40.800 -0.141 0.000 0.996 188 D HN 0.720 nan 8.370 nan 0.000 0.505 189 S N -0.619 115.042 115.700 -0.064 0.000 2.595 189 S HA 0.502 4.970 4.470 -0.002 0.000 0.270 189 S C -1.168 173.386 174.600 -0.077 0.000 1.145 189 S CA -0.939 57.264 58.200 0.004 0.000 0.825 189 S CB 1.251 64.520 63.200 0.115 0.000 1.107 189 S HN -0.012 nan 8.310 nan 0.000 0.461 190 I N 1.635 122.164 120.570 -0.068 0.000 2.354 190 I HA 0.387 4.556 4.170 -0.002 0.000 0.292 190 I C -0.919 175.174 176.117 -0.040 0.000 0.989 190 I CA -0.686 60.546 61.300 -0.113 0.000 1.188 190 I CB 0.936 38.905 38.000 -0.053 0.000 1.342 190 I HN 0.518 nan 8.210 nan 0.000 0.457 191 F N 6.308 126.251 119.950 -0.013 0.000 2.541 191 F HA 0.203 4.728 4.527 -0.003 0.000 0.347 191 F C 0.978 176.751 175.800 -0.044 0.000 1.242 191 F CA -0.702 57.266 58.000 -0.054 0.000 1.123 191 F CB -0.568 38.374 39.000 -0.096 0.000 1.354 191 F HN 0.280 nan 8.300 nan 0.000 0.621 192 K N 1.612 122.098 120.400 0.143 0.000 2.276 192 K HA 0.052 4.371 4.320 -0.002 0.000 0.259 192 K C 0.341 176.971 176.600 0.050 0.000 1.001 192 K CA -0.581 55.741 56.287 0.059 0.000 0.927 192 K CB 0.834 33.357 32.500 0.037 0.000 0.969 192 K HN 0.511 nan 8.250 nan 0.000 0.490 193 E N 1.599 121.815 120.200 0.026 0.000 2.417 193 E HA -0.067 4.281 4.350 -0.002 0.000 0.261 193 E C -0.442 176.168 176.600 0.018 0.000 1.000 193 E CA 0.141 56.556 56.400 0.025 0.000 0.919 193 E CB 0.532 30.248 29.700 0.026 0.000 0.955 193 E HN 0.216 nan 8.360 nan 0.000 0.455 194 R N 0.000 120.506 120.500 0.010 0.000 2.786 194 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 194 R CA 0.000 56.101 56.100 0.002 0.000 0.921 194 R CB 0.000 30.293 30.300 -0.013 0.000 0.687 194 R HN 0.000 nan 8.270 nan 0.000 0.535